methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate

C12H14Br2O5 — CID 79415233

IUPACmethyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)COc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C12H14Br2O5/c1-12(16,11(15)18-3)6-19-10-5-7(13)9(17-2)4-8(10)14/h4-5,16H,6H2,1-3H3
InChIKeyFWXKZZJRGWPFKA-UHFFFAOYSA-N
MW398.05 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate

methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate (PubChem CID 79415233) has the molecular formula C12H14Br2O5 and a molecular weight of 398.05 g/mol. Its IUPAC name is methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
PubChem CID79415233
Molecular FormulaC12H14Br2O5
Molecular Weight398.05 g/mol
Exact Mass395.92
IUPAC Namemethyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)COc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C12H14Br2O5/c1-12(16,11(15)18-3)6-19-10-5-7(13)9(17-2)4-8(10)14/h4-5,16H,6H2,1-3H3
InChIKeyFWXKZZJRGWPFKA-UHFFFAOYSA-N
XLogP2.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.05
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
CID 107654935
1-(2,5-dibromo-4-methoxyphenoxy)-2-methylbutan-2-ol
CID 114496104
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372362
methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
CID 79416396
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
CID 79406329
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
methyl 3-[(4-bromo-2-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoate
CID 122146105

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate (CID 79415233) is methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)COc1cc(Br)c(OC)cc1Br.
What is the InChIKey of methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate?
The InChIKey is FWXKZZJRGWPFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O5/c1-12(16,11(15)18-3)6-19-10-5-7(13)9(17-2)4-8(10)14/h4-5,16H,6H2,1-3H3.
What are the key properties of methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate?
methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate has a molecular weight of 398.05 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 79415233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).